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Journal articles on the topic 'Oxygen vacancy'

Author: Grafiati

Published: 4 June 2021

Last updated: 25 July 2025

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1

CHEN, WEN-KAI, BAO-ZHEN SUN, XIA WANG, and CHUN-HAI LU. "THE ROLE OF SURFACE OXYGEN VACANCY IN N2O DECOMPOSITION ON Cu2O(111) SURFACE: A DFT STUDY." Journal of Theoretical and Computational Chemistry 07, no. 02 (2008): 263–76. http://dx.doi.org/10.1142/s0219633608003733.

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The role of a surface oxygen vacancy in the N 2 O dissociation over a Cu 2 O surface was studied using density functional theory — generalized gradient approximation periodic calculations. To perform this study, surface slab model — [Formula: see text] surface cell was used. The results indicated that N 2 O adsorption properties were associated with the surface oxygen vacancies. The presence of a surface oxygen vacancy, prepared by removing one O SUF atom from [Formula: see text] supercell, makes the N 2 O decomposition possible, which was believed to occur at a oxygen vacancy site. The N 2 O

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2

Shyichuk, A., and E. Zych. "Oxygen Vacancy, Oxygen Vacancy–Vacancy Pairs, and Frenkel Defects in Cubic Lutetium Oxide." Journal of Physical Chemistry C 124, no. 28 (2020): 14945–62. http://dx.doi.org/10.1021/acs.jpcc.0c00974.

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3

Gebauer, Ralph. "Oxygen Vacancies in Zirconia and Their Migration: The Role of Hubbard-U Parameters in Density Functional Theory." Crystals 13, no. 4 (2023): 574. http://dx.doi.org/10.3390/cryst13040574.

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Cubic zirconia (c-ZrO2) is studied using Density Functional Theory with Hubbard-U corrections (DFT+U). It is shown that the determination of the U-parameters from first principles leads to values for U(Zr-4d) and U(O-2p) which are very different from standard choices. The calculated band gap with these values for U closely matches the experimental gap. Oxygen vacancies are studied using this approach, and it is found that it is possible to closely reproduce the vacancy migration energies calculated with a hybrid functional. The oxygen vacancy is associated with two excess electrons which local

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4

Chen, X. Y., L. H. Zhang, Y. P. Wang, S. Q. Wu, Z. F. Hou, and Z. Z. Zhu. "First-Principles Studies on the Formation of Oxygen Vacancies in Li₂CoSiO₄." Journal of The Electrochemical Society 168, no. 11 (2021): 110527. http://dx.doi.org/10.1149/1945-7111/ac35ce.

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The existence of oxygen vacancy has a significant effect on the structural and electronic properties of Li2CoSiO4. Herein, the formation energy of an oxygen vacancy (V O) in Li2CoSiO4 in different oxidation environments is calculated by using a first-principles method. The increased temperature, decreased oxygen partial pressure, and the increased charge state of O vacancy reduce the formation energy of the oxygen vacancy. The presence of V O is accompanied by a distinct redistribution of the electronic charge densities only around the Co and Si ions next to the O-vacancy site, which shows a v

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5

Mastrikov, Yuri A., Denis Gryaznov, Guntars Zvejnieks, Maksim N. Sokolov, Māra Putniņa та Eugene A. Kotomin. "Sr Doping and Oxygen Vacancy Formation in La1−xSrxScO3−δ Solid Solutions: Computational Modelling". Crystals 12, № 9 (2022): 1300. http://dx.doi.org/10.3390/cryst12091300.

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Sr-doped lanthanum scandate La1−xSrxScO3−δ (LSS) is a promising perovskite-type material for electrochemical applications such as proton conductors. Oxygen vacancy is a common defect in ABO3-type perovskites. It controls ion transport as well as proton uptake. The energetic, structural, and electronic properties of oxygen vacancy in LSS are studied deploying the DFT method with meta-GGA functional. The vacancy formation energies in LSS were calculated for various Sr concentrations. Unlike other perovskites, in this material, the electrons are trapped at the oxygen vacancy site (the F-type cent

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6

Peng, Yin-Hui, Chang-Chun He, Yu-Jun Zhao, and Xiao-Bao Yang. "Multi-peak emission of In₂O₃ induced by oxygen vacancy aggregation." Journal of Applied Physics 133, no. 7 (2023): 075702. http://dx.doi.org/10.1063/5.0135162.

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Oxygen vacancy is crucial to the optical properties in In[Formula: see text]O[Formula: see text], however, the single oxygen vacancy model fails to explain the observed multi-peak emission in the experiment. Herein, we have theoretically investigated the diversity of oxygen vacancy distribution, revealing the relationship between the defect configurations and the optical properties. Combining the first-principles calculations and bayesian regularized artificial neural networks, we demonstrate that the structural stability can be remarkably enhanced by multi-oxygen vacancy aggregation, which wi

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7

Li, Tong, Qi Wang, and Zhou Wang. "Oxygen Vacancy Injection on (111) CeO2 Nanocrystal Facets for Efficient H2O2 Detection." Biosensors 12, no. 8 (2022): 592. http://dx.doi.org/10.3390/bios12080592.

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Facet and defect engineering have achieved great success in improving the catalytic performance of CeO2, but the inconsistent reports on the synergistic effect of facet and oxygen vacancy and the lack of investigation on the heavily doped oxygen vacancy keeps it an attractive subject. Inspired by this, CeO2 nanocrystals with selectively exposed crystalline facets (octahedron, cube, sphere, rod) and abundant oxygen vacancies have been synthesized to investigate the synergistic effect of facet and heavily doped oxygen vacancy. The contrasting electrochemical behavior displayed by diverse reduced

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8

Chen, Dong, Fei Gao, Hui-Qiu Deng, Bo Liu, Wang-Yu Hu, and Xin Sun. "Migration of defect clusters and xenon-vacancy clusters in uranium dioxide." International Journal of Modern Physics B 28, no. 18 (2014): 1450120. http://dx.doi.org/10.1142/s0217979214501203.

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The possible transition states, minimum energy paths (MEPs) and migration mechanisms of defect clusters and xenon-vacancy defect clusters in uranium dioxide ( UO 2) have been investigated using the dimer and the nudged elastic-band (NEB) methods. The nearby O atom can easily hop into the oxygen vacancy position by overcoming a small energy barrier, which is much lower than that for the migration of a uranium vacancy. A simulation for a vacancy cluster consisting of two oxygen vacancies reveals that the energy barrier of the divacancy migration tends to decrease with increasing the separation d

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9

Das, Tridip, Jason D. Nicholas, and Yue Qi. "Polaron size and shape effects on oxygen vacancy interactions in lanthanum strontium ferrite." Journal of Materials Chemistry A 5, no. 47 (2017): 25031–43. http://dx.doi.org/10.1039/c7ta06948k.

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10

Yuhara, S., Yorinobu Takigawa, Tokuteru Uesugi, and Kenji Higashi. "Effect of Co-Doping Cation on Phase Stability of Zirconia Bioceramics in Hot Water." Advanced Materials Research 26-28 (October 2007): 773–76. http://dx.doi.org/10.4028/www.scientific.net/amr.26-28.773.

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Phase stability of cation co-doped zirconia ceramics is examined. As the result, in contrast to the result in small amount of single cation doped zirconia, phase stability of co-doped zirconia ceramics can not be simply explained from ionic radius and valency of dopant or from the change in axis ratio. We focus on oxygen vacancy concentration and binding energy between oxygen vacancy and doped cation. By estimating phase stability from these factors, it is found that concentration of oxygen vacancy and the binding energy between the dopant and the oxygen vacancy are important factors for under

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11

Chen, Lanli, Yuanyuan Cui, Siqi Shi, Bin Liu, Hongjie Luo, and Yanfeng Gao. "First-principles study of the effect of oxygen vacancy and strain on the phase transition temperature of VO2." RSC Advances 6, no. 90 (2016): 86872–79. http://dx.doi.org/10.1039/c6ra19121e.

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12

Guo, Weiqing, Qianhui Wei, Gangrong Li, Feng Wei, and Zhuofeng Hu. "A Bulk Oxygen Vacancy Dominating WO3−x Photocatalyst for Carbamazepine Degradation." Nanomaterials 14, no. 11 (2024): 923. http://dx.doi.org/10.3390/nano14110923.

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Creating oxygen vacancy in tungsten trioxide (WO3) has been considered as an effective strategy to improve the photocatalytic performance for degrading organic pollutants. In this study, oxygen vacancies were introduced into WO3 by thermal treatment under Ar atmosphere and their proportion was changed by setting different treatment times. WO3−x samples show better photoelectric properties and photocatalytic degradation performance for carbamazepine (CBZ) than an oxygen-vacancy-free sample, and WO3−x with the optimal proportion of oxygen vacancies is obtained by thermal treatment for 3 h in 550

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13

Ma, Qiao Yun, Gui Feng Chen, Hui Zhang, et al. "Progress in Study of Oxygen-Related Defects in Electron Irradiated CZ-Si." Advanced Materials Research 427 (January 2012): 115–18. http://dx.doi.org/10.4028/www.scientific.net/amr.427.115.

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Electron irradiation on silicon results in the creation of vacancy (V) and silicon self-interstitial (I).Vacancy tends to integrate with oxygen and forms the complexes of vacancy and oxygen (VmOn)such as VO, VO2, and VO3. These complexes of vacancy and oxygen in silicon have been the subject of extended investigations by standard methods such as infrared absorption. In infrared spectrum, the different VmOnhas the corresponding peak. Irradiation induced defects as the core of oxygen precipitate can accelerate the oxygen precipitation. Oxygen precipitation plays an important role in the internal

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14

Yang, Chao, Enwei Sun, Zhen Liu, Xingru Zhang, Xudong Qi, and Wenwu Cao. "Phase-field simulation on the interaction of oxygen vacancies with charged and neutral domain walls in hexagonal YMnO₃." Journal of Physics: Condensed Matter 34, no. 16 (2022): 165401. http://dx.doi.org/10.1088/1361-648x/ac50d8.

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Abstract A three-dimensional model of the interaction between the charged or neutral domain walls and oxygen vacancies in the hexagonal manganite YMnO3 was proposed, and simulated using Landau–Ginzburg–Devonshire (LGD) theory, dynamic diffusion equation and Maxwell’s equation. The calculation proves that stiffness anisotropic factors can adjust the domain wall state and ultimately affect the distribution of oxygen vacancies. The head-to-head domain wall corresponds to low oxygen vacancy density, and the tail-to-tail domain wall corresponds to high oxygen vacancy density. The electrostatic fiel

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15

Huang, Baorui, Yeqi Liu, Yanni Zhang, Fuchun Zhang, Yanning Yang, and Jiaxin Li. "Effect of Vacancy Defects on the Electronic Structure and Optical Properties of Bi4O5Br2: First-Principles Calculations." Coatings 14, no. 11 (2024): 1361. http://dx.doi.org/10.3390/coatings14111361.

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First-principles calculations based on density functional theory are employed to investigate the impact of vacancy defects on the optoelectronic properties of Bi4O5Br2. The results indicate that vacancy defects induce minimal lattice distortion in Bi4O5Br2 without compromising its structural stability. Oxygen or bromine vacancies are more likely to occur than bismuth vacancies. The introduction of a bismuth vacancy leads to n-type semiconductor behavior in the Bi4O5Br2 system, while the creation of an oxygen vacancy reduces the bandgap and enhances the light absorption capacity. Bi4O5Br2 with

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16

Li, Yongjin, Lu Yao, Zhaoyi Yin, Zhiyuan Cheng, Shenghong Yang, and Yueli Zhang. "Defect-induced abnormal enhanced upconversion luminescence in BiOBr:Yb3+/Er3+ ultrathin nanosheets and its influence on visible-NIR light photocatalysis." Inorganic Chemistry Frontiers 7, no. 2 (2020): 519–28. http://dx.doi.org/10.1039/c9qi01275c.

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17

Wang, Qing Bo, and Cui Zhou. "First-Principles Study the Effects of Single Zinc or Oxygen Vacancy on the Electronic and Optical Properties of V-Doped ZnO." Advanced Materials Research 393-395 (November 2011): 114–18. http://dx.doi.org/10.4028/www.scientific.net/amr.393-395.114.

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We researched the effect of single zinc or oxygen vacancy on the electronic and optical properties of V-doped ZnO. All calculations were performed by CASTEP in materials studio software. Total energy showed that an oxygen vacancy inclined to stay at the position far from vanadium (V). A zinc vacancy preferred to localize at the position near V. The V atom substitution for zinc (Zn) introduced spin-polarization at Fermi-level. Vanadium made electronic density of states moved to lower energy. Vanadium doping broadened the density of states peaks of pure ZnO. An oxygen or Zn vacancy also broadene

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18

Weng, Zhen Zhen, Zhi Gao Huang, and Wen Xiong Lin. "First-Principles Study on Co-Doped ZnO with Oxygen Vacancy." Advanced Materials Research 154-155 (October 2010): 124–29. http://dx.doi.org/10.4028/www.scientific.net/amr.154-155.124.

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The interatomic exchange interactions and the electronic structure of Co-doped ZnO with and without oxygen vacancy have been investigated by the first-principles calculations based on density functional theory. It is found that the oxygen vacancy can strengthen the ferromagnetic exchange interaction between Co atoms and might be available for carrier mediation. The oxygen vacancy near to the Co atoms is more favorable for the ferromagnetic ground state.

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19

WANG, HAI-BIN, PING PENG, YUAN-HONG TANG, DAN WANG, and LI-MING TANG. "TUNING THE "d0" FERROMAGNETISM IN In2O3 QUANTUM DOTS BY DANGLING BONDS AND VACANCY BASED ON THE FIRST-PRINCIPLE CALCULATION." Modern Physics Letters B 27, no. 10 (2013): 1350068. http://dx.doi.org/10.1142/s0217984913500681.

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It is difficult to tune the magnetic properties of oxide diluted magnetic semiconductors because of the origin of ferromagnetism (FM) under different versions. Using first-principles band-structure calculations, we find that the surface oxygen dangling bonds and Indium vacancy may be responsible for the unexpected ferromagnetism in undoped In 2 O 3 quantum dots (QDs). The surface oxygen dangling bonds produce a magnetic moment of 6 μB, which primarily distribute on the surface oxygen atoms and an Indium vacancy ( V In ) produce a magnetic moment of 3 μB, which primarily distribute on the six O

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20

Huang, Yanmei, Yu Yu, Yifu Yu, and Bin Zhang. "Oxygen Vacancy Engineering in Photocatalysis." Solar RRL 4, no. 8 (2020): 2000037. http://dx.doi.org/10.1002/solr.202000037.

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21

Jana, Biswajit, and Ayan Roy Chaudhuri. "Oxygen Vacancy Engineering and Its Impact on Resistive Switching of Oxide Thin Films for Memory and Neuromorphic Applications." Chips 3, no. 3 (2024): 235–57. http://dx.doi.org/10.3390/chips3030012.

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Oxygen vacancy engineering in metal oxides is a propitious route to modulate their resistive switching properties for memory and neuromorphic applications. This review provides an account of the research works on tailoring RS behavior in oxide thin-film-based memristor devices by oxygen vacancy engineering. We discuss the recent research progress on controlling oxygen vacancy concentration in metal oxide thin films and its impact on their resistive switching properties for application in electronic memory and neuromorphic computing devices.

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22

Melikhova, Oksana, Jan Kuriplach, Jakub Čížek, Ivan Procházka, and Gerhard Brauer. "Structure and Positron Characteristics of Basic Open Volume Defects in Zirconia." Materials Science Forum 607 (November 2008): 125–27. http://dx.doi.org/10.4028/www.scientific.net/msf.607.125.

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In this contribution we report on the theoretical study of basic vacancy-like defects in cubic zirconia and yttria stabilized zirconia. In particular, we concentrate on oxygen vacancy, zirconium vacancy and oxygen vacancy – yttrium complex. Relaxed atomic configurations of studied defects are obtained by means of an ab initio pseudopotential method within the supercell approach. Positron characteristics, like positron lifetime and binding energy to defects, are calculated using self-consistent electron densities and potentials taken from ab initio calculations.

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23

Xu, Youhui, Xiaoying Cao, Xiuwu Chen, et al. "First-principles study of the effect of oxygen vacancy and iridium doping on formaldehyde adsorption on the La₂O₃(001) surface." RSC Advances 14, no. 30 (2024): 21398–410. http://dx.doi.org/10.1039/d4ra01948b.

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Formaldehyde adsorption on intrinsic La2O3 surface, four-fold coordinated oxygen vacancy (VO4c), six-fold coordinated oxygen vacancy (VO6c), and iridium-doped La2O3(001) surface was studied by the first-principles method.

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24

Raitani, Kartik, Manu Prakash Maurya, Hari Krishna Rajan, C. Manjunatha, Chandresh Rastogi, and Gyanprakash Devendranath Maurya. "Optimization of Ascorbic Acid Contents in Preparation of Cobalt Oxide for Highest Oxygen Evolution Activity." ECS Meeting Abstracts MA2022-02, no. 48 (2022): 1872. http://dx.doi.org/10.1149/ma2022-02481872mtgabs.

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The activity of the cobalt oxide (Co3O4) material towards the oxygen evolution reaction is governed by cobalt oxidation states present at the surface. The fabrication methodology decides the concentration of Co+2 and Co+3 at the Co3O4 surface. We used ascorbic acid as a fuel (reductant) for cobalt oxide synthesis. On the variation of the precursor ratio (cobalt nitrate to ascorbic acid) 1:0.5, 1:1, 1:2, and 1:4, the Co+3 and Co+2 content at the surface increases and decreases, while the oxygen vacancy decreases with increasing the ascorbic acid content. The combined effect of oxygen vacancy wi

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25

Wang, Dan, Ronghua Zan, Xiaorong Zhu, et al. "A machine learning-assisted study of the formation of oxygen vacancies in anatase titanium dioxide." RSC Advances 14, no. 45 (2024): 33198–205. http://dx.doi.org/10.1039/d4ra04422c.

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A combination of DFT and machine learning is adopted to probe the surface oxygen vacancy formation on titanium dioxide, which provides a fast and effective strategy for predicting the oxygen vacancy formation energy.

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Wang, M., M. Feng, and Y. Lu. "Ab initio study of the anion vacancy on anatase TiO2 (101) surface." Modern Physics Letters B 28, no. 10 (2014): 1450076. http://dx.doi.org/10.1142/s0217984914500766.

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In this study, we have studied the electronic structure and magnetic properties of oxygen vacancy on anatase TiO 2 (101) surface using density functional theory (DFT) calculations. The results show that only the vacancy of threefold-coordinated oxygen ( O 3c ) can introduce the magnetism on (101) surface. The spins induced by the O 3c vacancy will form a stable ferromagnetic state, and it can introduce a magnetic moment of 1.05 μ B . Moreover, the magnetic moment mainly results from the d orbitals of three low-charge-state Ti ions adjacent to the O 3c vacancy. The O 3c vacancy on (101) surface

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Good, Brian S. "Kinetic Monte Carlo Simulation of Oxygen Diffusion in Ytterbium Disilicate." MRS Advances 1, no. 17 (2016): 1203–8. http://dx.doi.org/10.1557/adv.2015.54.

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ABSTRACTYtterbium disilicate is of interest as a potential environmental barrier coating for aerospace applications, notably for use in next generation jet turbine engines. In such applications, the transport of oxygen and water vapor through these coatings to the ceramic substrate is undesirable if high temperature oxidation is to be avoided. In an effort to understand the diffusion process in these materials, we have performed kinetic Monte Carlo simulations of vacancy-mediated and interstitial oxygen diffusion in Ytterbium disilicate. Oxygen vacancy and interstitial site energies, vacancy a

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28

Shi, Zisheng, Wei Chen, Yin Hu, et al. "Boosting Visible-Light Photocatalytic Activity of BiOCl Nanosheets via Synergetic Effect of Oxygen Vacancy Engineering and Graphene Quantum Dots-Sensitization." Molecules 29, no. 6 (2024): 1362. http://dx.doi.org/10.3390/molecules29061362.

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In recent years, oxygen vacancy (VO) engineering has become a research hotspot in the field of photocatalysis. Herein, an efficient GQDs/BiOCl-VO heterojunction photocatalyst was fabricated by loading graphene quantum dots (GQDs) onto BiOCl nanosheets containing oxygen vacancies. ESR and XPS characterizations confirmed the formation of oxygen vacancy. Combining experimental analysis and DFT calculations, it was found that oxygen vacancy promoted the chemical adsorption of O2, while GQDs accelerated electron transfer. Benefiting from the synergistic effect of oxygen vacancy, GQDs, and dye sensi

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Yin, Xiaoyan, Robert Spatschek, Norbert H. Menzler, and Claas Hüter. "A Pragmatic Transfer Learning Approach for Oxygen Vacancy Formation Energies in Oxidic Ceramics." Materials 15, no. 8 (2022): 2879. http://dx.doi.org/10.3390/ma15082879.

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Lower oxygen vacancy formation energy is one of the requirements for air electrode materials in solid oxide cells applications. We introduce a transfer learning approach for oxygen vacancy formation energy prediction for some ABO3 perovskites from a two-species-doped system to four-species-doped system. For that, an artificial neural network is used. Considering a two-species-doping training data set, predictive models are trained for the determination of the oxygen vacancy formation energy. To predict the oxygen vacancy formation energy of four-species-doped perovskites, a formally similar fe

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Prasanna, T. R. S., and Alexandra Navrotsky. "Energetics of the oxygen vacancy order-disorder transition in Ba2In2O5." Journal of Materials Research 8, no. 7 (1993): 1484–86. http://dx.doi.org/10.1557/jmr.1993.1484.

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The heat capacity and the enthalpy associated with the reported oxygen vacancy order-disorder transition in Ba2In2O5 were measured by high temperature step scanning calorimetry. The transition temperature is 1205 ± 2 K. The transition appears first order or nearly so. The enthalpy and entropy of transition are 1.3 kJ/mol and 1.1 J/mol K, respectively. The latter is only 4.8% of the configurational entropy, arising from mixing one vacancy and five oxygens per formula unit, 22.5 J/mol K. This suggests that the transition involves only a small fraction of the oxygen vacancies and implies extensiv

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Chu, Qi, Jingmeng Li, Sila Jin, et al. "Charge-Transfer Induced by the Oxygen Vacancy Defects in the Ag/MoO3 Composite System." Nanomaterials 11, no. 5 (2021): 1292. http://dx.doi.org/10.3390/nano11051292.

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In this paper, an Ag/MoO3 composite system was cosputtered by Ar plasma bombardment on a polystyrene (PS) colloidal microsphere array. The MoO3 formed by this method contained abundant oxygen vacancy defects, which provided a channel for charge transfer in the system and compensated for the wide band gap of MoO3. Various characterization methods strongly demonstrated the existence of oxygen vacancy defects and detected the properties of oxygen vacancies. 4-Aminothiophenol (p-aminothiophenol, PATP) was used as a candidate surface-enhanced Raman scattering (SERS) probe molecule to evaluate the c

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Cui, Jie, Shuhua Liang, Xianhui Wang, and Jianmin Zhang. "First principles study of oxygen vacancies in (Mo + C)-doped anatase TiO2." Modern Physics Letters B 29, no. 14 (2015): 1550072. http://dx.doi.org/10.1142/s0217984915500724.

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The structural and electronic properties of neutral oxygen vacancies in ( Mo + C )-doped anatase TiO 2 were investigated using frozen-core projector-augmented wave (PAW) method within GGA +U approximation. Six possible oxygen vacancy sites were considered in the present work. The results show that the octahedral vertex adjacent to Mo and opposite from C is the most stable position for oxygen vacancy based on the results of the formation energy. The Fermi level is located at above the bottom of the conduction band and a typical n-type metallic behavior occurs as a result of the oxygen vacancy a

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Eglitis, Roberts I., Juris Purans, Anatoli I. Popov, and Ran Jia. "Tendencies in ABO3 Perovskite and SrF2, BaF2 and CaF2 Bulk and Surface F-Center Ab Initio Computations at High Symmetry Cubic Structure." Symmetry 13, no. 10 (2021): 1920. http://dx.doi.org/10.3390/sym13101920.

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We computed the atomic shift sizes of the closest adjacent atoms adjoining the (001) surface F-center at ABO3 perovskites. They are significantly larger than the atomic shift sizes of the closest adjacent atoms adjoining the bulk F-center. In the ABO3 perovskite matrixes, the electron charge is significantly stronger confined in the interior of the bulk oxygen vacancy than in the interior of the (001) surface oxygen vacancy. The formation energy of the oxygen vacancy on the (001) surface is smaller than in the bulk. This microscopic energy distinction stimulates the oxygen vacancy segregation

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Varela, J. A., L. A. Perazolli, J. A. Cerri, E. R. Leite, and E. Longo. "Sintering of tin oxide and its applications in electronics and processing of high purity optical glasses." Cerâmica 47, no. 302 (2001): 117–23. http://dx.doi.org/10.1590/s0366-69132001000200010.

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Tin oxide is an n type semiconductor material with a high covalent behavior. Mass transport in this oxide depends on the surface state promoted by atmosphere or by the solid solution of aliovalent oxide doping. The sintering and grain grow of this type of oxide powder is then controlled by atmosphere and by extrinsic oxygen vacancy formation. For pure SnO2 powder the surface state depends only in the interaction of atmosphere molecules with the SnO2 surface. Inert atmosphere like argon promotes oxygen vacancy formation at the surface due to the reduction of SnO 2 to SnO at surface and liberati

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35

Mastrikov, Yuri A., Denis Gryaznov, Maksim N. Sokolov, et al. "Oxygen Vacancy Formation and Migration within the Antiphase Boundaries in Lanthanum Scandate-Based Oxides: Computational Study." Materials 15, no. 7 (2022): 2695. http://dx.doi.org/10.3390/ma15072695.

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The atomic structure of antiphase boundaries in Sr-doped lanthanum scandate (La1−xSrxScO3−δ) perovskite, promising as the proton conductor, was modelled by means of DFT method. Two structural types of interfaces formed by structural octahedral coupling were constructed: edge- and face-shared. The energetic stability of these two interfaces was investigated. The mechanisms of oxygen vacancy formation and migration in both types of interfaces were modelled. It was shown that both interfaces are structurally stable and facilitate oxygen ionic migration. Oxygen vacancy formation energy in interfac

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Перевалов, T. B. "Моделирование атомной и электронной структуры вакансий и поливакансий кислорода в ZrO-=SUB=-2-=/SUB=-". Физика твердого тела 60, № 3 (2018): 421. http://dx.doi.org/10.21883/ftt.2018.03.45537.03d.

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AbstractCubic, tetragonal, and monoclinic phases of zirconium oxide with oxygen vacancies and polyvacancies are studied by quantum chemical modeling of the atomic and electronic structure. It is demonstrated that an oxygen vacancy in ZrO_2 may act as both an electron trap and a hole one. An electron added to the ZrO_2 structure with an oxygen vacancy is distributed between two neighboring Zr atoms and is a bonding orbital by nature. It is advantageous for each subsequent O vacancy to form close to the already existing ones; notably, one Zr atom has no more than two removed O atoms related to i

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37

Choi, Youn-Kyu, Takuya Hoshina, Hiroaki Takeda, and Takaaki Tsurumi. "Effect of Oxygen Vacancy and Oxygen Vacancy Migration on Dielectric Response of BaTiO3-Based Ceramics." Japanese Journal of Applied Physics 50, no. 3R (2011): 031504. http://dx.doi.org/10.7567/jjap.50.031504.

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Choi, Youn-Kyu, Takuya Hoshina, Hiroaki Takeda, and Takaaki Tsurumi. "Effect of Oxygen Vacancy and Oxygen Vacancy Migration on Dielectric Response of BaTiO3-Based Ceramics." Japanese Journal of Applied Physics 50 (March 22, 2011): 031504. http://dx.doi.org/10.1143/jjap.50.031504.

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Chen, Tao, Yang Chen, Ning Zhang, Tiantian Liu, Songlin Wang, and Qi Zhang. "Effect of Oxygen Vacancy Concentration on the Electrical Properties and Microstructure of Bi4Ti3O12 Ceramics: Experimental and First-Principles Investigation." Materials 18, no. 11 (2025): 2666. https://doi.org/10.3390/ma18112666.

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This paper investigates the impact of sintering temperature on oxygen vacancy concentration and its subsequent effect on the microstructure and electrical properties of Bi4Ti3O12 (BIT) ceramics. To further clarify these effects, VASP software was employed to simulate BIT ceramics with varying oxygen vacancy concentrations.The experimental results demonstrate that sintering temperature significantly influences the oxygen vacancy concentration. At the optimal sintering temperature of 1080 °C, the BIT ceramics exhibit a balanced microstructure with a grain size of 4.16 μm, the lowest measured oxy

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James, Christine, Yan Wu, Brian Sheldon та Yue Qi. "Computational Analysis of Coupled Anisotropic Chemical Expansion in Li2-XMnO3-δ". MRS Advances 1, № 15 (2016): 1037–42. http://dx.doi.org/10.1557/adv.2016.48.

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ABSTRACTDuring the activation and charge process, vacancies are generated in the Li2MnO3 component in lithium-rich layered cathode materials. The chemical expansion coefficient tensor associated with oxygen vacancies, lithium vacancies and a Li-O vacancy pair were calculated for Li2-xMnO3-δ. The chemical expansion coefficient was larger for oxygen vacancies than for lithium vacancies in most directions. Additionally, the chemical expansion coefficient for a Li-O vacancy pair was shown to not be a linear sum of the chemical expansion coefficients of the two vacancy types, suggesting that the ox

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Reyes-Gasga, J., T. Krekels, G. Van Tendeloo, et al. "Vacancy-ordered superstructures in YBa2Cu3Ox." Proceedings, annual meeting, Electron Microscopy Society of America 47 (August 6, 1989): 166–67. http://dx.doi.org/10.1017/s042482010015280x.

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YBa2Cu3Ox samples with different oxygen content were prepared in bulk form by the constant stoichiometry method. All material was initially equilibrated at 840°C during one hour in order to remove traces of CO2 and water. The temperature is subsequently lowered to 340°C for a four hour anneal. Afterwards different samples are brought at different equilibration temperatures between 340°C and 940°C. Final cooling to room temperature is done at a rate of 240°C/h. keeping the weight obtained at the equilibration temperature constant; this is performed by monitoring the oxygen partial pressure. The

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Liu, Jianqiao, Wanqiu Wang, Zhaoxia Zhai, et al. "Influence of Oxygen Vacancy Behaviors in Cooling Process on Semiconductor Gas Sensors: A Numerical Analysis." Sensors 18, no. 11 (2018): 3929. http://dx.doi.org/10.3390/s18113929.

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The influence of oxygen vacancy behaviors during a cooling process in semiconductor gas sensors is discussed by the numerical analysis method based on the gradient-distributed oxygen vacancy model. A diffusion equation is established to describe the behaviors of oxygen vacancies, which follows the effects of diffusion and exclusion in the cooling process. Numerical analysis is introduced to find the accurate solutions of the diffusion equation. The solutions illustrate the oxygen vacancy distribution profiles, which are dependent on the cooling rate as well as the temperature interval of the c

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Yang, Min, Genli Shen, Qi Wang, et al. "Roles of Oxygen Vacancies of CeO2 and Mn-Doped CeO2 with the Same Morphology in Benzene Catalytic Oxidation." Molecules 26, no. 21 (2021): 6363. http://dx.doi.org/10.3390/molecules26216363.

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Mn-doped CeO2 and CeO2 with the same morphology (nanofiber and nanocube) have been synthesized through hydrothermal method. When applied to benzene oxidation, the catalytic performance of Mn-doped CeO2 is better than that of CeO2, due to the difference of the concentration of O vacancy. Compared to CeO2 with the same morphology, more oxygen vacancies were generated on the surface of Mn-doped CeO2, due to the replacement of Ce ion with Mn ion. The lattice replacement has been analyzed through XRD, Raman, electron energy loss spectroscopy and electron paramagnetic resonance technology. The forma

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Zeng, Zhong-Liang. "First-Principles Study on the Structural and Electronic Properties of N Atoms Doped-Rutile TiO2of Oxygen Vacancies." Advances in Materials Science and Engineering 2015 (2015): 1–10. http://dx.doi.org/10.1155/2015/670243.

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For the propose of considering the actual situation of electronic neutral, a simulation has been down on the basis of choosing the position of dual N and researching the oxygen vacancy. It is found that the reason why crystal material gets smaller is due to the emergence of impurity levels. By introducing the oxygen vacancy to the structure, the results show that while the oxygen vacancy is near the two nitrogen atoms which have a back to back position, its energy gets the lowest level and its structure gets the most stable state. From its energy band structure and density, the author finds th

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45

Idowu, Ibrahim Ismail, Lawal Mohammed, Sadiq Umar, Adamu Uzairu, Bashir Yusuf, and Yahaya Saadu Itas. "Unraveling the influence of oxygen vacancy with and without replacement on Cu<i>2</i>O: A DFT Study." Dutse Journal of Pure and Applied Sciences 10, no. 3a (2024): 304–15. http://dx.doi.org/10.4314/dujopas.v10i3a.28.

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This study delves into the structural and electronic effects of oxygen vacancies in Cu2O using density functional theory (DFT) enhanced with Hubbard U corrections (DFT+U). A 3x2x1 supercell of Cu2O was employed. The study meticulously investigates the removal of 1, 2, and 3 oxygen atoms, analyzing the ensuing changes in both structural stability and electronic properties, with particular emphasis on the band gap.The structural analysis revealed that oxygen vacancy formation induces significant modifications in Cu-O and Cu-Cu bond lengths, with elongations observed around the vacancy sites in w

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Meng, Chao, Mengchang Lin, Xuechun Sun, et al. "Laser synthesis of oxygen vacancy-modified CoOOH for highly efficient oxygen evolution." Chemical Communications 55, no. 20 (2019): 2904–7. http://dx.doi.org/10.1039/c8cc08951e.

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Varela, J. A., L. A. Perazolli, E. Longo, E. R. Leite, and J. A. Cerri. "Effect of atmosphere and dopants on sintering of SnO2." Science of Sintering 34, no. 1 (2002): 23–31. http://dx.doi.org/10.2298/sos0201023v.

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Tin oxide is an n type semiconductor material with a high covalent behavior. Mass transport in this oxide depends on the surface state promoted by atmosphere or by the solid solution of aliovalent oxide doping. The sintering and grain growth of this type of oxide powder is then controlled by atmosphere and by extrinsic oxygen vacancy formation. For pure SnO2 powder the surface state depends only on the interaction of atmosphere molecules with the SnO2 surface. Inert atmosphere like argon or helium promotes oxygen vacancy formation at the surface due to reduction of SnO2 to SnO at the surface a

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Zhang, Xinping, Fawei Tang, Meng Wang, et al. "Femtosecond visualization of oxygen vacancies in metal oxides." Science Advances 6, no. 10 (2020): eaax9427. http://dx.doi.org/10.1126/sciadv.aax9427.

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Oxygen vacancies often determine the electronic structure of metal oxides, but existing techniques cannot distinguish the oxygen-vacancy sites in the crystal structure. We report here that time-resolved optical spectroscopy can solve this challenge and determine the spatial locations of oxygen vacancies. Using tungsten oxides as examples, we identified the true oxygen-vacancy sites in WO2.9 and WO2.72, typical derivatives of WO3 and determined their fingerprint optoelectronic features. We find that a metastable band with a three-stage evolution dynamics of the excited states is present in WO2.

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Liu, Shikai, Xingyu Li, Gang Li, et al. "In Situ Modulation of Oxygen Vacancy Concentration in Hf0.5Zr0.5O2−x Thin Films and the Mechanism of Its Impact on Ferroelectricity." Coatings 14, no. 9 (2024): 1121. http://dx.doi.org/10.3390/coatings14091121.

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Oxygen vacancies play a crucial role in stabilizing the ferroelectric phase in hafnium (Hf) oxide-based thin films and in shaping the evolution of their ferroelectric properties. In this study, we directly manipulated the oxygen vacancy concentration in Hf0.5Zr0.5O2−x (HZO) ferroelectric thin films in situ using oxygen plasma treatment. We scrutinized the variations in the ferroelectric properties of HZO films across different oxygen vacancy concentrations by integrating the findings from ferroelectric performance tests. Additionally, we elucidated the mechanism underlying the influence of oxy

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Panomsuwan, Gasidit, and Nagahiro Saito. "Effect of Oxygen Partial Pressure on Crystal Structure, Oxygen Vacancy, and Surface Morphology of Epitaxial SrTiO3 Thin Films Grown by Ion Beam Sputter Deposition." Oxygen 1, no. 1 (2021): 62–72. http://dx.doi.org/10.3390/oxygen1010007.

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Epitaxial SrTiO3 (STO) thin films were grown on (001)-oriented LaAlO3 (LAO) substrates at 800 °C by an ion beam sputter deposition (IBSD). Oxygen partial pressure (PO2) was varied at 1.5 × 10−5, 1.5 × 10−4, and 1.5 × 10−3 Torr during the growth. The effects of PO2 on crystal structure, oxygen vacancy, and surface morphology of the STO films were investigated and are discussed to understand their correlation. It was found that PO2 played a significant role in influencing the crystal structure, oxygen vacancy, and surface morphology of the STO films. All STO films grew on the LAO substrates unde

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